                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/6sf6-ag/rs1/312k
Process ID:   405275
Command line:
  gmx mdrun -v -deffnm em

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7742 64-Core Processor                
    Family: 23   Model: 49   Stepping: 0
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068827996160 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082287484928 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 16777216 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:23:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:24:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:41:00.0  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:1019  Class: 0x0200  Numa: 0
      0000:44:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:45:00.0  Id: 1022:7901  Class: 0x0106  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0
      0000:a3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:a4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c3:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1
      0000:c4:00.0  Id: 1022:7901  Class: 0x0106  Numa: 1

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = steep
   tinit                          = 0
   dt                             = 0.001
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -746963555
   emtol                          = 1000
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 1000
   nstcalcenergy                  = 100
   nstenergy                      = 1000
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 1
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1.2
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1.2
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Force-switch
   rvdw-switch                    = 1
   rvdw                           = 1.2
   DispCorr                       = No
   table-extension                = 1
   fourierspacing                 = 0.12
   fourier-nx                     = 52
   fourier-ny                     = 52
   fourier-nz                     = 52
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = No
   nsttcouple                     = -1
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = No
   pcoupltype                     = Isotropic
   nstpcouple                     = -1
   tau-p                          = 1
   compressibility (3x3):
      compressibility[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   ref-p (3x3):
      ref-p[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = false
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:       25827
   ref-t:           0
   tau-t:           0
annealing:          No
annealing-npoints:           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0


Initializing Domain Decomposition on 128 ranks
NOTE: disabling dynamic load balancing as it is only supported with dynamics, not with integrator 'steep'.
Dynamic load balancing: auto
Using update groups, nr 4446, average size 2.9 atoms, max. radius 0.084 nm
Minimum cell size due to atom displacement: 0.000 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.410 nm, LJ-14, atoms 42 49
  multi-body bonded interactions: 0.470 nm, CMAP Dih., atoms 105 117
Minimum cell size due to bonded interactions: 0.517 nm
Guess for relative PME load: 0.16
Will use 96 particle-particle and 32 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 separate PME ranks, as guessed by mdrun
Optimizing the DD grid for 96 cells with a minimum initial size of 0.517 nm
The maximum allowed number of cells is: X 9 Y 9 Z 7
Domain decomposition grid 8 x 4 x 3, separate PME ranks 32
PME domain decomposition: 8 x 4 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 3 Y 2 Z 2
The initial domain decomposition cell size is: X 0.59 nm Y 1.18 nm Z 1.36 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.368 nm
            two-body bonded interactions  (-rdd)   1.368 nm
          multi-body bonded interactions  (-rdd)   0.588 nm

Using 128 MPI threads
Using 2 OpenMP threads per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.384195 nm for Ewald
Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -8.333e-06
Initialized non-bonded Ewald correction tables, spacing: 1.02e-03 size: 1176

Generated table with 1100 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1100 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1100 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a 4x4 pair-list setup:
  updated every 1 steps, buffer 0.000 nm, rlist 1.200 nm

Removing pbc first time

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Note that activating steepest-descent energy minimization via the integrator .mdp option and the command gmx mdrun may be available in a different form in a future version of GROMACS, e.g. gmx minimize and an .mdp option.
Initiating Steepest Descents

Atom distribution over 96 domains: av 133 stddev 12 min 105 max 162
Started Steepest Descents on rank 0 Fri Jan  6 21:40:24 2023


Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+03
   Number of steps    =        50000
           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.63025e+03    4.52318e+02    3.32067e+02    1.97396e+00   -6.08783e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.20805e+02    2.50189e+03    3.03539e+05   -1.95093e+05    3.22718e+03
      Potential Pressure (bar)
    1.16852e+05   -3.63923e+02


DD  step 0 load imb.: force  5.6%  pme mesh/force 2.792
           Step           Time
              1        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.58361e+03    4.52210e+02    3.32238e+02    2.13413e+00   -6.09348e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.20604e+02    2.50029e+03    1.40851e+05   -1.96381e+05    3.21780e+03
      Potential Pressure (bar)
   -4.71819e+04   -2.96768e+02

           Step           Time
              2        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.46906e+03    4.67227e+02    3.33889e+02    4.31060e+00   -6.08236e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.20204e+02    2.49421e+03    7.76559e+04   -1.97360e+05    3.18409e+03
      Potential Pressure (bar)
   -1.11492e+05   -2.69391e+02

           Step           Time
              3        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.20631e+03    5.16531e+02    3.38546e+02    1.00079e+01   -6.05301e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.18462e+02    2.47936e+03    5.78830e+04   -1.98004e+05    3.12412e+03
      Potential Pressure (bar)
   -1.32188e+05   -2.61175e+02

           Step           Time
              4        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.53861e+02    5.93008e+02    3.47194e+02    1.81292e+01   -6.06974e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.12646e+02    2.44670e+03    4.74009e+04   -1.98811e+05    3.00713e+03
      Potential Pressure (bar)
   -1.44092e+05   -2.57446e+02

           Step           Time
              5        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26002e+02    5.39483e+02    3.56757e+02    3.20262e+01   -6.02243e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    3.01963e+02    2.38818e+03    4.12207e+04   -2.00330e+05    2.77078e+03
      Potential Pressure (bar)
   -1.52554e+05   -2.56680e+02

           Step           Time
              6        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.11905e+03    6.43405e+02    3.63066e+02    3.84845e+01   -5.78918e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.59249e+02    2.33626e+03    3.71263e+04   -2.02964e+05    2.40468e+03
      Potential Pressure (bar)
   -1.58731e+05   -2.58585e+02

           Step           Time
              7        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.64258e+02    4.73161e+02    3.64172e+02    3.41923e+01   -6.15981e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.63286e+02    2.31572e+03    3.67552e+04   -2.03484e+05    2.35727e+03
      Potential Pressure (bar)
   -1.60518e+05   -2.59172e+02

           Step           Time
              8        8.00000

           Step           Time
              9        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.73538e+02    4.62577e+02    3.64170e+02    3.03197e+01   -5.85622e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.51626e+02    2.31047e+03    3.62299e+04   -2.04019e+05    2.28576e+03
      Potential Pressure (bar)
   -1.61670e+05   -2.59707e+02

           Step           Time
             10       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.06861e+02    5.15109e+02    3.62516e+02    3.06143e+01   -6.16281e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.59136e+02    2.30434e+03    3.58406e+04   -2.04548e+05    2.24216e+03
      Potential Pressure (bar)
   -1.62448e+05   -2.60313e+02

           Step           Time
             11       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.80427e+02    4.95569e+02    3.65557e+02    2.96843e+01   -5.83479e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.43340e+02    2.29386e+03    3.54458e+04   -2.05021e+05    2.17639e+03
      Potential Pressure (bar)
   -1.63249e+05   -2.60823e+02

           Step           Time
             12       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.06652e+03    6.31571e+02    3.62831e+02    2.96605e+01   -6.16599e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.54863e+02    2.29364e+03    3.51366e+04   -2.05479e+05    2.14715e+03
      Potential Pressure (bar)
   -1.63617e+05   -2.61377e+02

           Step           Time
             13       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.43651e+03    6.09798e+02    3.67722e+02    3.01203e+01   -5.77658e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.35618e+02    2.27904e+03    3.47969e+04   -2.05908e+05    2.08373e+03
      Potential Pressure (bar)
   -1.64127e+05   -2.61868e+02

           Step           Time
             14       14.00000

           Step           Time
             15       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.76061e+01    3.40941e+02    3.63690e+02    2.69786e+01   -6.14223e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.42058e+02    2.28499e+03    3.46595e+04   -2.06113e+05    2.07387e+03
      Potential Pressure (bar)
   -1.66105e+05   -2.62128e+02

           Step           Time
             16       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.97682e+03    6.92169e+02    3.71409e+02    3.30293e+01   -5.84928e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.21301e+02    2.25405e+03    3.34587e+04   -2.07872e+05    1.88685e+03
      Potential Pressure (bar)
   -1.67036e+05   -2.64345e+02

           Step           Time
             17       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.47352e+02    3.50583e+02    3.65782e+02    2.70349e+01   -6.28828e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.30531e+02    2.26667e+03    3.33470e+04   -2.08065e+05    1.88214e+03
      Potential Pressure (bar)
   -1.69411e+05   -2.64620e+02

           Step           Time
             18       18.00000

           Step           Time
             19       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.61632e+02    3.66896e+02    3.68326e+02    2.79002e+01   -6.04529e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.21166e+02    2.25851e+03    3.31267e+04   -2.08404e+05    1.84641e+03
      Potential Pressure (bar)
   -1.69786e+05   -2.65090e+02

           Step           Time
             20       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.71676e+02    4.02447e+02    3.66370e+02    2.61399e+01   -6.28787e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.28198e+02    2.26237e+03    3.29727e+04   -2.08692e+05    1.82987e+03
      Potential Pressure (bar)
   -1.70195e+05   -2.65504e+02

           Step           Time
             21       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.39587e+02    4.33576e+02    3.69820e+02    2.85548e+01   -5.98177e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.16161e+02    2.25190e+03    3.27712e+04   -2.09000e+05    1.79538e+03
      Potential Pressure (bar)
   -1.70354e+05   -2.65948e+02

           Step           Time
             22       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.39500e+02    5.24460e+02    3.67217e+02    2.60833e+01   -6.28635e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.27023e+02    2.25844e+03    3.26405e+04   -2.09275e+05    1.78336e+03
      Potential Pressure (bar)
   -1.70571e+05   -2.66354e+02

           Step           Time
             23       23.00000

           Step           Time
             24       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.16743e+01    2.73620e+02    3.67917e+02    2.57135e+01   -6.21246e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.17753e+02    2.25400e+03    3.25350e+04   -2.09417e+05    1.76533e+03
      Potential Pressure (bar)
   -1.71968e+05   -2.66566e+02

           Step           Time
             25       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.28664e+03    5.92623e+02    3.69568e+02    2.75041e+01   -6.33901e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.19465e+02    2.24913e+03    3.18819e+04   -2.10636e+05    1.67102e+03
      Potential Pressure (bar)
   -1.72402e+05   -2.68419e+02

           Step           Time
             26       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.97528e+02    2.79276e+02    3.70053e+02    2.63614e+01   -6.20168e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.07665e+02    2.24327e+03    3.17740e+04   -2.10773e+05    1.65435e+03
      Potential Pressure (bar)
   -1.74082e+05   -2.68645e+02

           Step           Time
             27       27.00000

           Step           Time
             28       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.07048e+02    3.25543e+02    3.69215e+02    2.48935e+01   -6.32285e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.11930e+02    2.24633e+03    3.16536e+04   -2.11031e+05    1.63907e+03
      Potential Pressure (bar)
   -1.74317e+05   -2.69058e+02

           Step           Time
             29       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.65369e+02    3.07278e+02    3.70866e+02    2.64064e+01   -6.14106e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.03913e+02    2.23930e+03    3.15313e+04   -2.11232e+05    1.62036e+03
      Potential Pressure (bar)
   -1.74629e+05   -2.69394e+02

           Step           Time
             30       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.62384e+02    3.91896e+02    3.69737e+02    2.47589e+01   -6.31999e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.10824e+02    2.24433e+03    3.14313e+04   -2.11471e+05    1.60819e+03
      Potential Pressure (bar)
   -1.74691e+05   -2.69780e+02

           Step           Time
             31       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.19807e+02    3.71755e+02    3.71948e+02    2.70167e+01   -6.06585e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.00135e+02    2.23425e+03    3.13092e+04   -2.11664e+05    1.58889e+03
      Potential Pressure (bar)
   -1.74902e+05   -2.70113e+02

           Step           Time
             32       32.00000

           Step           Time
             33       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.89895e+01    2.49343e+02    3.70012e+02    2.44065e+01   -6.30781e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.04592e+02    2.24021e+03    3.12625e+04   -2.11777e+05    1.58396e+03
      Potential Pressure (bar)
   -1.75846e+05   -2.70296e+02

           Step           Time
             34       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.07081e+03    4.35304e+02    3.73536e+02    2.81963e+01   -6.00242e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.93747e+02    2.22662e+03    3.08507e+04   -2.12591e+05    1.52272e+03
      Potential Pressure (bar)
   -1.75949e+05   -2.71688e+02

           Step           Time
             35       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.56997e+02    2.69562e+02    3.70849e+02    2.41707e+01   -6.32525e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    2.00326e+02    2.23610e+03    3.08068e+04   -2.12710e+05    1.51893e+03
      Potential Pressure (bar)
   -1.77190e+05   -2.71886e+02

           Step           Time
             36       36.00000

           Step           Time
             37       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.69230e+02    2.74002e+02    3.71957e+02    2.53941e+01   -6.18498e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.94509e+02    2.23002e+03    3.07082e+04   -2.12896e+05    1.50423e+03
      Potential Pressure (bar)
   -1.77380e+05   -2.72217e+02

           Step           Time
             38       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.84491e+02    3.02032e+02    3.71134e+02    2.38063e+01   -6.32141e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.99238e+02    2.23450e+03    3.06412e+04   -2.13071e+05    1.49566e+03
      Potential Pressure (bar)
   -1.77582e+05   -2.72517e+02

           Step           Time
             39       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.87240e+02    3.13551e+02    3.72646e+02    2.58044e+01   -6.12831e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.91648e+02    2.22623e+03    3.05457e+04   -2.13244e+05    1.48110e+03
      Potential Pressure (bar)
   -1.77662e+05   -2.72835e+02

           Step           Time
             40       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.52500e+02    3.73250e+02    3.71596e+02    2.36511e+01   -6.31182e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.98786e+02    2.23298e+03    3.04885e+04   -2.13416e+05    1.47404e+03
      Potential Pressure (bar)
   -1.77763e+05   -2.73129e+02

           Step           Time
             41       41.00000

           Step           Time
             42       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.83870e+01    2.30921e+02    3.71638e+02    2.39331e+01   -6.27923e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.93057e+02    2.22880e+03    3.04361e+04   -2.13497e+05    1.46627e+03
      Potential Pressure (bar)
   -1.78551e+05   -2.73281e+02

           Step           Time
             43       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.78711e+02    4.23789e+02    3.72658e+02    2.40308e+01   -6.30254e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.94635e+02    2.22796e+03    3.01159e+04   -2.14265e+05    1.41900e+03
      Potential Pressure (bar)
   -1.78771e+05   -2.74655e+02

           Step           Time
             44       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.38130e+02    2.38893e+02    3.72574e+02    2.41987e+01   -6.23787e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.87098e+02    2.22242e+03    3.00581e+04   -2.14348e+05    1.41104e+03
      Potential Pressure (bar)
   -1.79758e+05   -2.74820e+02

           Step           Time
             45       45.00000

           Step           Time
             46       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.97939e+02    2.69773e+02    3.72228e+02    2.30596e+01   -6.30048e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.89976e+02    2.22527e+03    2.99988e+04   -2.14514e+05    1.40257e+03
      Potential Pressure (bar)
   -1.79898e+05   -2.75117e+02

           Step           Time
             47       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.43057e+02    2.56810e+02    3.72943e+02    2.42650e+01   -6.19607e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.84798e+02    2.21952e+03    2.99332e+04   -2.14644e+05    1.39292e+03
      Potential Pressure (bar)
   -1.80078e+05   -2.75365e+02

           Step           Time
             48       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50283e+02    3.10431e+02    3.72513e+02    2.28624e+01   -6.29038e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.89392e+02    2.22407e+03    2.98839e+04   -2.14801e+05    1.38574e+03
      Potential Pressure (bar)
   -1.80125e+05   -2.75643e+02

           Step           Time
             49       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.63349e+02    2.96966e+02    3.73491e+02    2.46690e+01   -6.13661e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.82393e+02    2.21589e+03    2.98164e+04   -2.14926e+05    1.37570e+03
      Potential Pressure (bar)
   -1.80239e+05   -2.75888e+02

           Step           Time
             50       50.00000

           Step           Time
             51       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.12316e+01    2.25356e+02    3.72459e+02    2.28270e+01   -6.28372e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.85427e+02    2.22060e+03    2.97935e+04   -2.15003e+05    1.37253e+03
      Potential Pressure (bar)
   -1.80822e+05   -2.76021e+02

           Step           Time
             52       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80725e+02    3.37772e+02    3.74314e+02    2.52606e+01   -6.05493e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.78167e+02    2.21020e+03    2.95570e+04   -2.15584e+05    1.33613e+03
      Potential Pressure (bar)
   -1.80945e+05   -2.77107e+02

           Step           Time
             53       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.05809e+02    2.39190e+02    3.72854e+02    2.24677e+01   -6.27244e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.82636e+02    2.21748e+03    2.95357e+04   -2.15667e+05    1.33335e+03
      Potential Pressure (bar)
   -1.81720e+05   -2.77251e+02

           Step           Time
             54       54.00000

           Step           Time
             55       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.88911e+02    2.41367e+02    3.73361e+02    2.34248e+01   -6.19562e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.78746e+02    2.21265e+03    2.94787e+04   -2.15799e+05    1.32462e+03
      Potential Pressure (bar)
   -1.81839e+05   -2.77503e+02

           Step           Time
             56       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.79385e+02    2.59122e+02    3.73004e+02    2.21927e+01   -6.26531e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.81951e+02    2.21634e+03    2.94447e+04   -2.15919e+05    1.31926e+03
      Potential Pressure (bar)
   -1.81986e+05   -2.77718e+02

           Step           Time
             57       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26027e+02    2.65985e+02    3.73700e+02    2.36720e+01   -6.15323e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.76847e+02    2.20975e+03    2.93888e+04   -2.16042e+05    1.31064e+03
      Potential Pressure (bar)
   -1.82028e+05   -2.77958e+02

           Step           Time
             58       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36786e+02    3.01775e+02    3.73277e+02    2.19964e+01   -6.25281e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.81674e+02    2.21529e+03    2.93601e+04   -2.16163e+05    1.30590e+03
      Potential Pressure (bar)
   -1.82128e+05   -2.78170e+02

           Step           Time
             59       59.00000

           Step           Time
             60       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.53629e+01    2.17011e+02    3.73129e+02    2.23915e+01   -6.24053e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.77860e+02    2.21169e+03    2.93293e+04   -2.16220e+05    1.30133e+03
      Potential Pressure (bar)
   -1.82595e+05   -2.78285e+02

           Step           Time
             61       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.78634e+02    3.35714e+02    3.73735e+02    2.19676e+01   -6.22893e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.79450e+02    2.21191e+03    2.91753e+04   -2.16702e+05    1.27561e+03
      Potential Pressure (bar)
   -1.82712e+05   -2.79172e+02

           Step           Time
             62       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.10540e+02    2.23432e+02    3.73507e+02    2.24967e+01   -6.20161e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.74246e+02    2.20706e+03    2.91400e+04   -2.16764e+05    1.27065e+03
      Potential Pressure (bar)
   -1.83304e+05   -2.79298e+02

           Step           Time
             63       63.00000

           Step           Time
             64       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.30190e+02    2.42468e+02    3.73367e+02    2.16237e+01   -6.23382e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.76302e+02    2.20941e+03    2.91088e+04   -2.16881e+05    1.26515e+03
      Potential Pressure (bar)
   -1.83416e+05   -2.79510e+02

           Step           Time
             65       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.80192e+02    2.35056e+02    3.73684e+02    2.25755e+01   -6.17430e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.72651e+02    2.20471e+03    2.90679e+04   -2.16982e+05    1.25869e+03
      Potential Pressure (bar)
   -1.83528e+05   -2.79704e+02

           Step           Time
             66       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21156e+02    2.67531e+02    3.73533e+02    2.14342e+01   -6.22274e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.75898e+02    2.20846e+03    2.90421e+04   -2.17096e+05    1.25383e+03
      Potential Pressure (bar)
   -1.83594e+05   -2.79907e+02

           Step           Time
             67       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23860e+02    2.60857e+02    3.73971e+02    2.28527e+01   -6.13180e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.70947e+02    2.20185e+03    2.89998e+04   -2.17193e+05    1.24718e+03
      Potential Pressure (bar)
   -1.83653e+05   -2.80099e+02

           Step           Time
             68       68.00000

           Step           Time
             69       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.68813e+01    2.15668e+02    3.73396e+02    2.15218e+01   -6.21879e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.73129e+02    2.20549e+03    2.89880e+04   -2.17250e+05    1.24493e+03
      Potential Pressure (bar)
   -1.84043e+05   -2.80196e+02

           Step           Time
             70       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.65478e+02    2.87398e+02    3.74417e+02    2.31458e+01   -6.05586e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.67411e+02    2.19642e+03    2.88154e+04   -2.17800e+05    1.21449e+03
      Potential Pressure (bar)
   -1.84316e+05   -2.81222e+02

           Step           Time
             71       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.55591e+01    2.24230e+02    3.73597e+02    2.11271e+01   -6.19615e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.70627e+02    2.20206e+03    2.88053e+04   -2.17862e+05    1.21244e+03
      Potential Pressure (bar)
   -1.84839e+05   -2.81327e+02

           Step           Time
             72       72.00000

           Step           Time
             73       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.46615e+02    2.26445e+02    3.73808e+02    2.18439e+01   -6.15220e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.67813e+02    2.19812e+03    2.87690e+04   -2.17972e+05    1.20613e+03
      Potential Pressure (bar)
   -1.84923e+05   -2.81534e+02

           Step           Time
             74       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17639e+02    2.36590e+02    3.73659e+02    2.08786e+01   -6.18766e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.70133e+02    2.20109e+03    2.87519e+04   -2.18059e+05    1.20250e+03
      Potential Pressure (bar)
   -1.85047e+05   -2.81688e+02

           Step           Time
             75       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.37552e+02    2.42388e+02    3.73960e+02    2.20038e+01   -6.12172e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.66450e+02    2.19576e+03    2.87166e+04   -2.18160e+05    1.19640e+03
      Potential Pressure (bar)
   -1.85070e+05   -2.81880e+02

           Step           Time
             76       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10636e+02    2.62726e+02    3.73809e+02    2.06854e+01   -6.17463e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.69931e+02    2.20024e+03    2.87027e+04   -2.18250e+05    1.19305e+03
      Potential Pressure (bar)
   -1.85178e+05   -2.82035e+02

           Step           Time
             77       77.00000

           Step           Time
             78       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.51365e+01    2.11458e+02    3.73617e+02    2.10920e+01   -6.17004e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.67209e+02    2.19718e+03    2.86833e+04   -2.18297e+05    1.18990e+03
      Potential Pressure (bar)
   -1.85459e+05   -2.82125e+02

           Step           Time
             79       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.98617e+02    2.85188e+02    3.73985e+02    2.05608e+01   -6.15209e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.68743e+02    2.19796e+03    2.86136e+04   -2.18600e+05    1.17545e+03
      Potential Pressure (bar)
   -1.85527e+05   -2.82670e+02

           Step           Time
             80       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.54311e+01    2.16319e+02    3.73716e+02    2.11512e+01   -6.14104e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.64963e+02    2.19379e+03    2.85908e+04   -2.18651e+05    1.17187e+03
      Potential Pressure (bar)
   -1.85884e+05   -2.82771e+02

           Step           Time
             81       81.00000

           Step           Time
             82       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.01195e+01    2.27575e+02    3.73670e+02    2.04671e+01   -6.15702e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.66515e+02    2.19574e+03    2.85748e+04   -2.18737e+05    1.16815e+03
      Potential Pressure (bar)
   -1.85982e+05   -2.82922e+02

           Step           Time
             83       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.43564e+02    2.24074e+02    3.73781e+02    2.12263e+01   -6.12112e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.63787e+02    2.19185e+03    2.85479e+04   -2.18824e+05    1.16323e+03
      Potential Pressure (bar)
   -1.86056e+05   -2.83085e+02

           Step           Time
             84       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.44126e+02    2.43231e+02    3.73749e+02    2.02981e+01   -6.14587e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.66204e+02    2.19495e+03    2.85347e+04   -2.18911e+05    1.15978e+03
      Potential Pressure (bar)
   -1.86135e+05   -2.83234e+02

           Step           Time
             85       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.40544e+02    2.41084e+02    3.73909e+02    2.14249e+01   -6.09100e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.62514e+02    2.18954e+03    2.85070e+04   -2.18993e+05    1.15481e+03
      Potential Pressure (bar)
   -1.86163e+05   -2.83392e+02

           Step           Time
             86       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.59003e+02    2.75423e+02    3.73933e+02    2.01679e+01   -6.13140e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.66171e+02    2.19423e+03    2.84976e+04   -2.19080e+05    1.15173e+03
      Potential Pressure (bar)
   -1.86203e+05   -2.83539e+02

           Step           Time
             87       87.00000

           Step           Time
             88       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.15569e+01    2.10012e+02    3.73579e+02    2.05026e+01   -6.13533e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.63380e+02    2.19116e+03    2.84812e+04   -2.19120e+05    1.14904e+03
      Potential Pressure (bar)
   -1.86541e+05   -2.83615e+02

           Step           Time
             89       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.66313e+02    3.01931e+02    3.74108e+02    2.01115e+01   -6.09911e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.64701e+02    2.19130e+03    2.84044e+04   -2.19510e+05    1.13086e+03
      Potential Pressure (bar)
   -1.86617e+05   -2.84308e+02

           Step           Time
             90       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.04564e+01    2.14249e+02    3.73613e+02    2.05598e+01   -6.10052e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.60803e+02    2.18716e+03    2.83847e+04   -2.19553e+05    1.12786e+03
      Potential Pressure (bar)
   -1.87054e+05   -2.84393e+02

           Step           Time
             91       91.00000

           Step           Time
             92       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.10157e+02    2.32703e+02    3.73645e+02    1.98946e+01   -6.11012e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.62424e+02    2.18919e+03    2.83721e+04   -2.19641e+05    1.12420e+03
      Potential Pressure (bar)
   -1.87118e+05   -2.84545e+02

           Step           Time
             93       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.40381e+02    2.22217e+02    3.73629e+02    2.06187e+01   -6.08292e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.59730e+02    2.18527e+03    2.83518e+04   -2.19711e+05    1.12031e+03
      Potential Pressure (bar)
   -1.87197e+05   -2.84674e+02

           Step           Time
             94       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.78300e+02    2.52284e+02    3.73731e+02    1.97494e+01   -6.09711e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.62268e+02    2.18851e+03    2.83428e+04   -2.19796e+05    1.11707e+03
      Potential Pressure (bar)
   -1.87223e+05   -2.84818e+02

           Step           Time
             95       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.44093e+02    2.40338e+02    3.73721e+02    2.08309e+01   -6.05366e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.58556e+02    2.18299e+03    2.83207e+04   -2.19864e+05    1.11299e+03
      Potential Pressure (bar)
   -1.87271e+05   -2.84948e+02

           Step           Time
             96       96.00000

           Step           Time
             97       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.71257e+01    2.11744e+02    3.73448e+02    1.98406e+01   -6.10015e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.60266e+02    2.18603e+03    2.83170e+04   -2.19907e+05    1.11148e+03
      Potential Pressure (bar)
   -1.87541e+05   -2.85017e+02

           Step           Time
             98       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45811e+02    2.59286e+02    3.73789e+02    2.10139e+01   -6.00005e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.56513e+02    2.17923e+03    2.82492e+04   -2.20245e+05    1.09505e+03
      Potential Pressure (bar)
   -1.87625e+05   -2.85621e+02

           Step           Time
             99       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.98021e+01    2.19990e+02    3.73407e+02    1.95503e+01   -6.07797e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.59038e+02    2.18387e+03    2.82470e+04   -2.20293e+05    1.09358e+03
      Potential Pressure (bar)
   -1.87988e+05   -2.85697e+02

           Step           Time
            100      100.00000

           Step           Time
            101      101.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16413e+02    2.17618e+02    3.73386e+02    2.01111e+01   -6.05649e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.56936e+02    2.18065e+03    2.82295e+04   -2.20370e+05    1.08960e+03
      Potential Pressure (bar)
   -1.88047e+05   -2.85837e+02

           Step           Time
            102      102.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.02312e+02    2.30053e+02    3.73415e+02    1.93880e+01   -6.06739e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.58777e+02    2.18321e+03    2.82232e+04   -2.20439e+05    1.08702e+03
      Potential Pressure (bar)
   -1.88123e+05   -2.85952e+02

           Step           Time
            103      103.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.81698e+02    2.28643e+02    3.73404e+02    2.02429e+01   -6.03545e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.55960e+02    2.17882e+03    2.82051e+04   -2.20512e+05    1.08309e+03
      Potential Pressure (bar)
   -1.88145e+05   -2.86085e+02

           Step           Time
            104      104.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.73323e+02    2.50631e+02    3.73499e+02    1.92524e+01   -6.05311e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.58725e+02    2.18266e+03    2.82015e+04   -2.20583e+05    1.08070e+03
      Potential Pressure (bar)
   -1.88203e+05   -2.86201e+02

           Step           Time
            105      105.00000

           Step           Time
            106      106.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.17791e+01    2.08734e+02    3.73194e+02    1.95715e+01   -6.05977e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.56626e+02    2.18007e+03    2.81907e+04   -2.20617e+05    1.07863e+03
      Potential Pressure (bar)
   -1.88418e+05   -2.86265e+02

           Step           Time
            107      107.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.41791e+02    2.68473e+02    3.73513e+02    1.91563e+01   -6.02740e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.57807e+02    2.18069e+03    2.81551e+04   -2.20890e+05    1.06689e+03
      Potential Pressure (bar)
   -1.88487e+05   -2.86735e+02

           Step           Time
            108      108.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.99356e+01    2.11579e+02    3.73085e+02    1.96028e+01   -6.03544e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.54863e+02    2.17715e+03    2.81420e+04   -2.20928e+05    1.06452e+03
      Potential Pressure (bar)
   -1.88766e+05   -2.86807e+02

           Step           Time
            109      109.00000

           Step           Time
            110      110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.27011e+01    2.23749e+02    3.73136e+02    1.90820e+01   -6.03749e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.56112e+02    2.17885e+03    2.81358e+04   -2.20999e+05    1.06176e+03
      Potential Pressure (bar)
   -1.88829e+05   -2.86926e+02

           Step           Time
            111      111.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.14328e+02    2.16757e+02    3.73045e+02    1.96551e+01   -6.02201e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.54019e+02    2.17564e+03    2.81225e+04   -2.21062e+05    1.05857e+03
      Potential Pressure (bar)
   -1.88888e+05   -2.87039e+02

           Step           Time
            112      112.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.25091e+02    2.36475e+02    3.73157e+02    1.89516e+01   -6.02550e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.55960e+02    2.17833e+03    2.81186e+04   -2.21132e+05    1.05605e+03
      Potential Pressure (bar)
   -1.88930e+05   -2.87155e+02

           Step           Time
            113      113.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.84479e+02    2.28599e+02    3.73047e+02    1.98075e+01   -6.00170e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.53087e+02    2.17384e+03    2.81040e+04   -2.21193e+05    1.05275e+03
      Potential Pressure (bar)
   -1.88964e+05   -2.87267e+02

           Step           Time
            114      114.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14340e+02    2.61914e+02    3.73273e+02    1.88536e+01   -6.00896e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.56018e+02    2.17791e+03    2.81031e+04   -2.21263e+05    1.05052e+03
      Potential Pressure (bar)
   -1.88967e+05   -2.87380e+02

           Step           Time
            115      115.00000

           Step           Time
            116      116.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.93896e+01    2.08446e+02    3.72845e+02    1.91181e+01   -6.02451e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.53831e+02    2.17528e+03    2.80936e+04   -2.21293e+05    1.04870e+03
      Potential Pressure (bar)
   -1.89232e+05   -2.87435e+02

           Step           Time
            117      117.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.00084e+02    2.83008e+02    3.73229e+02    1.88157e+01   -5.97024e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.54656e+02    2.17510e+03    2.80517e+04   -2.21694e+05    1.03184e+03
      Potential Pressure (bar)
   -1.89365e+05   -2.88121e+02

           Step           Time
            118      118.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.61757e+01    2.10650e+02    3.72626e+02    1.91365e+01   -5.99298e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.51576e+02    2.17159e+03    2.80400e+04   -2.21726e+05    1.02982e+03
      Potential Pressure (bar)
   -1.89714e+05   -2.88183e+02

           Step           Time
            119      119.00000

           Step           Time
            120      120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.00629e+02    2.28891e+02    3.72730e+02    1.86111e+01   -5.98927e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.52871e+02    2.17339e+03    2.80362e+04   -2.21801e+05    1.02704e+03
      Potential Pressure (bar)
   -1.89751e+05   -2.88308e+02

           Step           Time
            121      121.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.11785e+02    2.15951e+02    3.72546e+02    1.91628e+01   -5.98210e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.50778e+02    2.17013e+03    2.80260e+04   -2.21852e+05    1.02449e+03
      Potential Pressure (bar)
   -1.89821e+05   -2.88400e+02

           Step           Time
            122      122.00000

           Step           Time
            123      123.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.76997e+01    2.10649e+02    3.72510e+02    1.86808e+01   -5.99235e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.51721e+02    2.17177e+03    2.80251e+04   -2.21888e+05    1.02324e+03
      Potential Pressure (bar)
   -1.89926e+05   -2.88458e+02

           Step           Time
            124      124.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.46606e+02    2.21683e+02    3.72434e+02    1.91831e+01   -5.96418e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.49741e+02    2.16826e+03    2.80051e+04   -2.22060e+05    1.01577e+03
      Potential Pressure (bar)
   -1.90021e+05   -2.88757e+02

           Step           Time
            125      125.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.79374e+01    2.15031e+02    3.72398e+02    1.84943e+01   -5.97910e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.51146e+02    2.17075e+03    2.80051e+04   -2.22101e+05    1.01447e+03
      Potential Pressure (bar)
   -1.90155e+05   -2.88822e+02

           Step           Time
            126      126.00000

           Step           Time
            127      127.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.80071e+01    2.09472e+02    3.72288e+02    1.87889e+01   -5.97489e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.49949e+02    2.16885e+03    2.79979e+04   -2.22154e+05    1.01206e+03
      Potential Pressure (bar)
   -1.90216e+05   -2.88915e+02

           Step           Time
            128      128.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.14355e+01    2.19606e+02    3.72349e+02    1.83924e+01   -5.97024e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.50885e+02    2.17024e+03    2.79952e+04   -2.22218e+05    1.00971e+03
      Potential Pressure (bar)
   -1.90270e+05   -2.89022e+02

           Step           Time
            129      129.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.99619e+01    2.12430e+02    3.72211e+02    1.88314e+01   -5.96508e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.49263e+02    2.16767e+03    2.79872e+04   -2.22271e+05    1.00722e+03
      Potential Pressure (bar)
   -1.90326e+05   -2.89116e+02

           Step           Time
            130      130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.98563e+01    2.28420e+02    3.72333e+02    1.82833e+01   -5.95921e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.50729e+02    2.16984e+03    2.79864e+04   -2.22334e+05    1.00508e+03
      Potential Pressure (bar)
   -1.90363e+05   -2.89220e+02

           Step           Time
            131      131.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.35024e+02    2.19588e+02    3.72158e+02    1.89368e+01   -5.95168e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.48506e+02    2.16627e+03    2.79772e+04   -2.22386e+05    1.00251e+03
      Potential Pressure (bar)
   -1.90406e+05   -2.89314e+02

           Step           Time
            132      132.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.59464e+02    2.45734e+02    3.72383e+02    1.81842e+01   -5.94370e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.50732e+02    2.16955e+03    2.79786e+04   -2.22449e+05    1.00061e+03
      Potential Pressure (bar)
   -1.90413e+05   -2.89415e+02

           Step           Time
            133      133.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.28020e+02    2.35780e+02    3.72160e+02    1.91542e+01   -5.93029e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.47657e+02    2.16449e+03    2.79678e+04   -2.22500e+05    9.97914e+02
      Potential Pressure (bar)
   -1.90426e+05   -2.89509e+02

           Step           Time
            134      134.00000

           Step           Time
            135      135.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.76240e+01    2.10259e+02    3.72011e+02    1.82879e+01   -5.95868e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.49125e+02    2.16743e+03    2.79691e+04   -2.22531e+05    9.96998e+02
      Potential Pressure (bar)
   -1.90660e+05   -2.89558e+02

           Step           Time
            136      136.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.17903e+02    2.52615e+02    3.72060e+02    1.93711e+01   -5.88891e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.46179e+02    2.16165e+03    2.79462e+04   -2.22807e+05    9.85568e+02
      Potential Pressure (bar)
   -1.90664e+05   -2.90037e+02

           Step           Time
            137      137.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.73184e+01    2.17818e+02    3.71842e+02    1.80570e+01   -5.93683e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.48336e+02    2.16612e+03    2.79492e+04   -2.22843e+05    9.84710e+02
      Potential Pressure (bar)
   -1.90979e+05   -2.90093e+02

           Step           Time
            138      138.00000

           Step           Time
            139      139.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.11456e+02    2.15602e+02    3.71716e+02    1.85793e+01   -5.93060e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.46603e+02    2.16327e+03    2.79423e+04   -2.22902e+05    9.82086e+02
      Potential Pressure (bar)
   -1.91010e+05   -2.90198e+02

           Step           Time
            140      140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    9.63390e+01    2.26909e+02    3.71823e+02    1.79297e+01   -5.92538e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.48230e+02    2.16585e+03    2.79438e+04   -2.22954e+05    9.80528e+02
      Potential Pressure (bar)
   -1.91062e+05   -2.90283e+02

           Step           Time
            141      141.00000

           Step           Time
            142      142.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    5.08662e+01    2.07801e+02    3.71614e+02    1.81939e+01   -5.93558e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.46980e+02    2.16408e+03    2.79395e+04   -2.22982e+05    9.79176e+02
      Potential Pressure (bar)
   -1.91163e+05   -2.90333e+02

           Step           Time
            143      143.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.25669e+02    2.35042e+02    3.71716e+02    1.78177e+01   -5.90768e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.47657e+02    2.16485e+03    2.79339e+04   -2.23165e+05    9.72464e+02
      Potential Pressure (bar)
   -1.91255e+05   -2.90646e+02

           Step           Time
            144      144.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.44327e+01    2.08679e+02    3.71427e+02    1.82028e+01   -5.92328e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.45904e+02    2.16239e+03    2.79284e+04   -2.23196e+05    9.70923e+02
      Potential Pressure (bar)
   -1.91385e+05   -2.90703e+02

           Step           Time
            145      145.00000

           Step           Time
            146      146.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    6.05101e+01    2.15124e+02    3.71468e+02    1.78527e+01   -5.91722e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.46633e+02    2.16356e+03    2.79285e+04   -2.23249e+05    9.69151e+02
      Potential Pressure (bar)
   -1.91435e+05   -2.90792e+02

           Step           Time
            147      147.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    8.01700e+01    2.10657e+02    3.71340e+02    1.82311e+01   -5.91658e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.45336e+02    2.16145e+03    2.79238e+04   -2.23300e+05    9.66990e+02
      Potential Pressure (bar)
   -1.91481e+05   -2.90883e+02

           Step           Time
            148      148.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    7.80530e+01    2.20880e+02    3.71426e+02    1.77468e+01   -5.90780e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.46476e+02    2.16329e+03    2.79251e+04   -2.23353e+05    9.65330e+02
      Potential Pressure (bar)
   -1.91524e+05   -2.90972e+02

           Step           Time
            149      149.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.11629e+02    2.15455e+02    3.71270e+02    1.83141e+01   -5.90757e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.44708e+02    2.16035e+03    2.79196e+04   -2.23403e+05    9.63126e+02
      Potential Pressure (bar)
   -1.91558e+05   -2.91062e+02

           Step           Time
            150      150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15837e+02    2.32187e+02    3.71432e+02    1.76400e+01   -5.89442e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.46440e+02    2.16311e+03    2.79226e+04   -2.23456e+05    9.61599e+02
      Potential Pressure (bar)
   -1.91585e+05   -2.91150e+02

           Step           Time
            151      151.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.75443e+02    2.26331e+02    3.71237e+02    1.84839e+01   -5.89357e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.44000e+02    2.15898e+03    2.79157e+04   -2.23505e+05    9.59330e+02
      Potential Pressure (bar)
   -1.91594e+05   -2.91239e+02

           Step           Time
            152      152.00000

           Step           Time
            153      153.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    4.73807e+01    2.09010e+02    3.71147e+02    1.77855e+01   -5.90851e+01
          LJ-14     Coulomb-14        LJ (SR)   Coulomb (SR)   Coul. recip.
    1.45163e+02    2.16135e+03    2.79178e+04   -2.23532e+05    9.58599e+02
      Potential Pressure (bar)
   -1.91762e+05   -2.91283e+02


Steepest Descents converged to Fmax < 1000 in 154 steps
Potential Energy  = -1.9176248e+05
Maximum force     =  8.6313525e+02 on atom 51
Norm of force     =  5.3658458e+01

    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 123487.2

Finished mdrun on rank 0 Fri Jan  6 21:40:24 2023

